5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C22H21FN4O4 — CID 3923538

IUPAC5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(N2CCCC2)c(F)cc1C=C1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H21FN4O4/c1-14-10-20(25-8-2-3-9-25)18(23)11-16(14)12-19-21(28)26(22(29)24-19)13-15-4-6-17(7-5-15)27(30)31/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,29)
InChIKeySHNIYURGPQKPRX-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.74
Rot. Bonds5

About 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 3923538) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID3923538
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cc(N2CCCC2)c(F)cc1C=C1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C22H21FN4O4/c1-14-10-20(25-8-2-3-9-25)18(23)11-16(14)12-19-21(28)26(22(29)24-19)13-15-4-6-17(7-5-15)27(30)31/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,29)
InChIKeySHNIYURGPQKPRX-UHFFFAOYSA-N
XLogP3.74
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 126148641
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 21374381
(5E)-3-benzyl-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126258499
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126103105
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241120
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 50867817
3-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 2927735
(5Z)-3-benzyl-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 6535657
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246964
(5E)-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126251414
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 50854719
(5Z)-3-benzyl-5-[[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]imidazolidine-2,4-dione
CID 99885982

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 3923538) is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is Cc1cc(N2CCCC2)c(F)cc1C=C1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is SHNIYURGPQKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-14-10-20(25-8-2-3-9-25)18(23)11-16(14)12-19-21(28)26(22(29)24-19)13-15-4-6-17(7-5-15)27(30)31/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,29).
What are the key properties of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 424.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 3923538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).